Hirshfeld surface analysis and quantum chemical study of molecular structure of phosphate

ABSTRACT. In this present study, Density fuctional theoretical computations are performed at (B3LYP, PBEPBE), HF and MP2 level with 3-21G basis sets to derive optimized geometry bonding features. The calculated geometrical parameters have been compared experimental data. intermolecular O–H…O N–H…O hydrogen bonds involved in crystal structure stabilization. An intramolecular O–H…N bond is observed between the phosphate OH group N atom. Further, molecular Hirshfeld surface analysis was carried out reveal nature of contacts fingerprint plot provides information about percentage contribution reveals that O…H (44.1%) interactions major form crystal. Mulliken population HOMO-LUMO energy gaps show molecule has a good stability from calculation, we conclude really hard materials.
 
 KEY WORDS: Energy gaps, Hydrogen bonds, surface, population, Phosphate
 Bull. Chem. Soc. Ethiop. 2021, 35(3), 625-638.
 DOI: https://dx.doi.org/10.4314/bcse.v35i3.13